REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1awt_1_B DATA FIRST_RESID 1002 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFX CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSXA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGXNIVEA XERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1002 V HA 0.000 nan 4.120 nan 0.000 0.244 1002 V C 0.000 176.100 176.094 0.010 0.000 1.182 1002 V CA 0.000 62.306 62.300 0.011 0.000 1.235 1002 V CB 0.000 31.833 31.823 0.017 0.000 1.184 1003 N N 4.238 122.942 118.700 0.007 0.000 2.402 1003 N HA 0.438 5.178 4.740 -0.000 0.000 0.259 1003 N C -2.744 172.744 175.510 -0.038 0.000 1.167 1003 N CA -1.037 52.007 53.050 -0.010 0.000 0.949 1003 N CB 0.941 39.424 38.487 -0.008 0.000 1.212 1003 N HN 0.416 nan 8.380 nan 0.000 0.493 1004 P HA -0.017 nan 4.420 nan 0.000 0.264 1004 P C -0.812 176.453 177.300 -0.058 0.000 1.183 1004 P CA 0.317 63.397 63.100 -0.033 0.000 0.763 1004 P CB 0.664 32.353 31.700 -0.019 0.000 0.807 1005 T N 2.620 117.158 114.554 -0.028 0.000 2.786 1005 T HA 0.489 4.839 4.350 -0.000 0.000 0.283 1005 T C 0.006 174.733 174.700 0.045 0.000 0.992 1005 T CA -0.474 61.616 62.100 -0.018 0.000 0.954 1005 T CB 0.589 69.448 68.868 -0.016 0.000 0.934 1005 T HN 0.236 nan 8.240 nan 0.000 0.440 1006 V N 1.203 121.155 119.914 0.063 0.000 3.158 1006 V HA 1.036 5.155 4.120 -0.000 0.000 0.315 1006 V C -1.029 175.193 176.094 0.214 0.000 1.148 1006 V CA -1.403 60.952 62.300 0.092 0.000 1.042 1006 V CB 1.776 33.582 31.823 -0.029 0.000 1.101 1006 V HN 0.830 nan 8.190 nan 0.000 0.448 1007 F N -1.244 118.730 119.950 0.039 0.000 2.686 1007 F HA 0.900 5.427 4.527 -0.000 0.000 0.311 1007 F C -2.146 173.823 175.800 0.282 0.000 1.128 1007 F CA -1.310 56.702 58.000 0.021 0.000 0.946 1007 F CB 1.691 40.676 39.000 -0.026 0.000 1.336 1007 F HN 0.450 nan 8.300 nan 0.000 0.457 1008 F N 1.395 121.537 119.950 0.319 0.000 2.518 1008 F HA 0.374 4.900 4.527 -0.000 0.000 0.323 1008 F C -0.607 175.367 175.800 0.289 0.000 1.129 1008 F CA -1.500 56.646 58.000 0.243 0.000 0.920 1008 F CB 1.733 40.959 39.000 0.376 0.000 1.160 1008 F HN 0.477 nan 8.300 nan 0.000 0.440 1009 D N 4.542 125.209 120.400 0.444 0.000 2.396 1009 D HA 0.261 4.901 4.640 -0.000 0.000 0.225 1009 D C 0.004 176.449 176.300 0.241 0.000 1.121 1009 D CA -0.052 54.139 54.000 0.318 0.000 0.853 1009 D CB 1.406 42.379 40.800 0.287 0.000 1.043 1009 D HN 0.111 nan 8.370 nan 0.000 0.500 1010 I N 1.917 122.620 120.570 0.222 0.000 2.395 1010 I HA 0.359 4.528 4.170 -0.000 0.000 0.289 1010 I C 0.579 176.784 176.117 0.148 0.000 1.023 1010 I CA -0.817 60.602 61.300 0.199 0.000 1.350 1010 I CB 0.761 38.867 38.000 0.177 0.000 1.409 1010 I HN 0.214 nan 8.210 nan 0.000 0.507 1011 A N 6.723 129.630 122.820 0.145 0.000 2.343 1011 A HA 0.676 4.996 4.320 -0.000 0.000 0.308 1011 A C -0.748 176.902 177.584 0.110 0.000 1.092 1011 A CA -0.518 51.585 52.037 0.111 0.000 0.751 1011 A CB 1.401 20.456 19.000 0.092 0.000 1.203 1011 A HN 0.397 nan 8.150 nan 0.000 0.452 1012 V N 3.067 123.033 119.914 0.086 0.000 2.318 1012 V HA 0.338 4.458 4.120 -0.000 0.000 0.271 1012 V C -0.541 175.551 176.094 -0.004 0.000 1.030 1012 V CA -0.134 62.196 62.300 0.050 0.000 0.844 1012 V CB 0.163 32.008 31.823 0.037 0.000 1.015 1012 V HN 1.003 nan 8.190 nan 0.000 0.460 1013 D N 4.651 125.052 120.400 0.003 0.000 2.737 1013 D HA -0.143 4.497 4.640 -0.000 0.000 0.243 1013 D C 1.301 177.604 176.300 0.005 0.000 1.109 1013 D CA 1.731 55.725 54.000 -0.010 0.000 0.702 1013 D CB -1.253 39.517 40.800 -0.050 0.000 1.068 1013 D HN 1.160 nan 8.370 nan 0.000 0.432 1014 G N -0.453 108.362 108.800 0.025 0.000 2.435 1014 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.245 1014 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.245 1014 G C 0.199 175.118 174.900 0.031 0.000 1.073 1014 G CA 0.531 45.648 45.100 0.028 0.000 0.638 1014 G HN 0.648 nan 8.290 nan 0.000 0.521 1015 E N 3.220 123.435 120.200 0.025 0.000 2.299 1015 E HA 0.273 4.622 4.350 -0.000 0.000 0.272 1015 E C -2.185 174.444 176.600 0.047 0.000 1.043 1015 E CA -1.657 54.760 56.400 0.029 0.000 0.895 1015 E CB 0.883 30.593 29.700 0.017 0.000 1.011 1015 E HN 0.339 nan 8.360 nan 0.000 0.432 1016 P HA -0.015 nan 4.420 nan 0.000 0.271 1016 P C 0.282 177.621 177.300 0.064 0.000 1.226 1016 P CA -0.080 63.058 63.100 0.064 0.000 0.765 1016 P CB 1.086 32.821 31.700 0.058 0.000 0.835 1017 L N 3.743 125.014 121.223 0.079 0.000 2.200 1017 L HA 0.468 4.808 4.340 -0.000 0.000 0.200 1017 L C 0.807 177.713 176.870 0.061 0.000 1.072 1017 L CA 1.714 56.603 54.840 0.082 0.000 0.787 1017 L CB -0.396 41.731 42.059 0.113 0.000 0.957 1017 L HN 0.645 nan 8.230 nan 0.000 0.459 1018 G N -0.917 107.920 108.800 0.062 0.000 2.328 1018 G HA2 0.280 4.240 3.960 -0.000 0.000 0.295 1018 G HA3 0.280 4.240 3.960 -0.000 0.000 0.295 1018 G C -1.727 173.206 174.900 0.056 0.000 1.413 1018 G CA -0.785 44.339 45.100 0.040 0.000 0.817 1018 G HN 0.186 nan 8.290 nan 0.000 0.546 1019 R N -0.964 119.551 120.500 0.025 0.000 2.540 1019 R HA 0.747 5.087 4.340 -0.000 0.000 0.287 1019 R C -1.347 174.940 176.300 -0.021 0.000 0.980 1019 R CA -0.709 55.414 56.100 0.038 0.000 0.966 1019 R CB 1.909 32.195 30.300 -0.024 0.000 1.106 1019 R HN 0.807 nan 8.270 nan 0.000 0.480 1020 V N 4.268 124.166 119.914 -0.027 0.000 2.488 1020 V HA 0.354 4.474 4.120 -0.000 0.000 0.293 1020 V C -0.862 174.927 176.094 -0.509 0.000 1.027 1020 V CA -0.313 61.839 62.300 -0.247 0.000 0.862 1020 V CB 1.701 33.393 31.823 -0.218 0.000 1.008 1020 V HN 0.985 nan 8.190 nan 0.000 0.428 1021 S N 6.521 121.921 115.700 -0.500 0.000 2.646 1021 S HA 0.865 5.335 4.470 -0.000 0.000 0.276 1021 S C -0.819 173.297 174.600 -0.807 0.000 1.222 1021 S CA -0.436 57.476 58.200 -0.481 0.000 1.014 1021 S CB 1.493 64.568 63.200 -0.208 0.000 0.991 1021 S HN 0.579 nan 8.310 nan 0.000 0.533 1022 F N -0.315 119.505 119.950 -0.217 0.000 2.603 1022 F HA 0.559 5.086 4.527 -0.000 0.000 0.317 1022 F C 0.169 175.762 175.800 -0.346 0.000 1.066 1022 F CA -0.893 56.907 58.000 -0.334 0.000 0.941 1022 F CB 1.866 40.594 39.000 -0.453 0.000 1.291 1022 F HN 0.710 nan 8.300 nan 0.000 0.472 1023 E N 2.278 122.307 120.200 -0.285 0.000 2.171 1023 E HA 0.510 4.860 4.350 -0.000 0.000 0.271 1023 E C -1.605 174.572 176.600 -0.705 0.000 0.916 1023 E CA -0.559 55.561 56.400 -0.467 0.000 0.774 1023 E CB 1.172 30.511 29.700 -0.602 0.000 1.128 1023 E HN 0.609 nan 8.360 nan 0.000 0.403 1024 L N 5.511 126.450 121.223 -0.473 0.000 2.272 1024 L HA 0.315 4.655 4.340 -0.000 0.000 0.284 1024 L C -0.378 176.320 176.870 -0.287 0.000 1.045 1024 L CA -0.829 53.775 54.840 -0.393 0.000 0.842 1024 L CB 0.188 42.151 42.059 -0.161 0.000 1.224 1024 L HN 0.637 nan 8.230 nan 0.000 0.430 1025 F N 2.379 122.290 119.950 -0.066 0.000 2.538 1025 F HA -0.030 4.497 4.527 -0.000 0.000 0.363 1025 F C 1.837 177.635 175.800 -0.003 0.000 1.227 1025 F CA 0.132 58.114 58.000 -0.031 0.000 1.272 1025 F CB -0.702 38.279 39.000 -0.032 0.000 1.734 1025 F HN 0.638 nan 8.300 nan 0.000 0.685 1026 A N 0.665 123.550 122.820 0.109 0.000 2.093 1026 A HA -0.304 4.016 4.320 -0.000 0.000 0.222 1026 A C 1.958 179.591 177.584 0.082 0.000 1.162 1026 A CA 2.255 54.340 52.037 0.080 0.000 0.655 1026 A CB -0.637 18.389 19.000 0.044 0.000 0.805 1026 A HN 0.633 nan 8.150 nan 0.000 0.461 1027 D N -0.952 119.508 120.400 0.100 0.000 2.216 1027 D HA -0.019 4.621 4.640 -0.000 0.000 0.208 1027 D C 1.729 178.060 176.300 0.052 0.000 0.960 1027 D CA 1.254 55.293 54.000 0.065 0.000 0.861 1027 D CB -0.177 40.656 40.800 0.055 0.000 0.985 1027 D HN 0.493 nan 8.370 nan 0.000 0.493 1028 K N 0.150 120.592 120.400 0.071 0.000 2.054 1028 K HA 0.197 4.517 4.320 -0.000 0.000 0.207 1028 K C 0.213 176.843 176.600 0.049 0.000 1.031 1028 K CA 0.576 56.879 56.287 0.028 0.000 0.952 1028 K CB 0.403 32.878 32.500 -0.043 0.000 0.775 1028 K HN -0.065 nan 8.250 nan 0.000 0.447 1029 V N 4.008 123.989 119.914 0.111 0.000 2.204 1029 V HA 0.117 4.237 4.120 -0.000 0.000 0.264 1029 V C -1.987 174.190 176.094 0.138 0.000 1.106 1029 V CA -1.077 61.293 62.300 0.116 0.000 0.947 1029 V CB 0.702 32.623 31.823 0.163 0.000 1.164 1029 V HN 0.194 nan 8.190 nan 0.000 0.461 1030 P HA -0.083 nan 4.420 nan 0.000 0.219 1030 P C 1.574 178.914 177.300 0.067 0.000 1.154 1030 P CA 0.877 64.022 63.100 0.075 0.000 0.826 1030 P CB 0.809 32.533 31.700 0.041 0.000 0.795 1031 K N 0.037 120.437 120.400 -0.000 0.000 1.991 1031 K HA -0.108 4.212 4.320 -0.000 0.000 0.212 1031 K C 2.069 178.688 176.600 0.031 0.000 1.049 1031 K CA 2.433 58.653 56.287 -0.110 0.000 0.932 1031 K CB -0.726 31.600 32.500 -0.289 0.000 0.717 1031 K HN -0.021 nan 8.250 nan 0.000 0.441 1032 T N 0.836 115.469 114.554 0.131 0.000 2.643 1032 T HA -0.141 4.209 4.350 -0.000 0.000 0.264 1032 T C 1.934 176.905 174.700 0.452 0.000 1.045 1032 T CA 1.456 63.767 62.100 0.352 0.000 1.155 1032 T CB -0.563 68.500 68.868 0.325 0.000 0.863 1032 T HN 0.439 nan 8.240 nan 0.000 0.420 1033 A N 1.459 124.539 122.820 0.432 0.000 2.042 1033 A HA -0.207 4.112 4.320 -0.000 0.000 0.222 1033 A C 2.234 179.981 177.584 0.272 0.000 1.167 1033 A CA 1.569 53.824 52.037 0.363 0.000 0.649 1033 A CB -0.488 18.615 19.000 0.171 0.000 0.809 1033 A HN 0.317 nan 8.150 nan 0.000 0.457 1034 E N -0.251 120.095 120.200 0.243 0.000 2.285 1034 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 1034 E C 1.725 178.416 176.600 0.152 0.000 0.997 1034 E CA 0.809 57.318 56.400 0.183 0.000 0.845 1034 E CB -0.280 29.539 29.700 0.197 0.000 0.782 1034 E HN 0.735 nan 8.360 nan 0.000 0.491 1035 N N -0.298 118.544 118.700 0.236 0.000 2.171 1035 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 1035 N C 1.587 177.296 175.510 0.331 0.000 1.021 1035 N CA 0.878 54.035 53.050 0.179 0.000 0.854 1035 N CB -0.333 38.403 38.487 0.415 0.000 0.994 1035 N HN 0.017 nan 8.380 nan 0.000 0.426 1036 F N 1.289 121.411 119.950 0.287 0.000 2.146 1036 F HA 0.108 4.635 4.527 -0.000 0.000 0.298 1036 F C 2.543 178.396 175.800 0.088 0.000 1.096 1036 F CA 0.899 59.042 58.000 0.239 0.000 1.275 1036 F CB -0.266 38.762 39.000 0.047 0.000 1.008 1036 F HN 0.014 nan 8.300 nan 0.000 0.480 1037 R N 0.596 121.182 120.500 0.144 0.000 2.081 1037 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 1037 R C 2.091 178.366 176.300 -0.042 0.000 1.131 1037 R CA 1.438 57.548 56.100 0.016 0.000 0.960 1037 R CB -0.881 29.437 30.300 0.030 0.000 0.856 1037 R HN 0.324 nan 8.270 nan 0.000 0.436 1038 A N 0.320 123.113 122.820 -0.045 0.000 1.970 1038 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 1038 A C 2.349 179.808 177.584 -0.207 0.000 1.170 1038 A CA 0.541 52.498 52.037 -0.133 0.000 0.645 1038 A CB -0.230 18.669 19.000 -0.169 0.000 0.816 1038 A HN 0.284 nan 8.150 nan 0.000 0.447 1039 L N -0.669 120.466 121.223 -0.146 0.000 2.131 1039 L HA -0.084 4.255 4.340 -0.000 0.000 0.206 1039 L C 2.712 179.484 176.870 -0.162 0.000 1.087 1039 L CA 1.158 55.855 54.840 -0.238 0.000 0.767 1039 L CB -0.237 41.707 42.059 -0.191 0.000 0.917 1039 L HN 0.304 nan 8.230 nan 0.000 0.441 1040 S N -0.732 114.930 115.700 -0.064 0.000 2.399 1040 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 1040 S C 2.014 176.531 174.600 -0.139 0.000 1.022 1040 S CA 1.853 60.005 58.200 -0.080 0.000 0.983 1040 S CB -0.315 62.790 63.200 -0.158 0.000 0.803 1040 S HN 0.643 nan 8.310 nan 0.000 0.480 1041 T N -1.403 113.061 114.554 -0.150 0.000 3.014 1041 T HA 0.276 4.626 4.350 -0.000 0.000 0.263 1041 T C 1.578 176.175 174.700 -0.171 0.000 1.078 1041 T CA 1.020 63.034 62.100 -0.144 0.000 1.135 1041 T CB -0.441 68.355 68.868 -0.120 0.000 0.895 1041 T HN 0.577 nan 8.240 nan 0.000 0.480 1042 G N 2.506 111.164 108.800 -0.236 0.000 2.198 1042 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 1042 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 1042 G C 0.375 175.120 174.900 -0.258 0.000 1.025 1042 G CA 0.533 45.460 45.100 -0.288 0.000 0.769 1042 G HN 0.882 nan 8.290 nan 0.000 0.507 1043 E N -0.815 119.240 120.200 -0.243 0.000 2.463 1043 E HA 0.249 4.599 4.350 -0.000 0.000 0.191 1043 E C 1.586 178.047 176.600 -0.231 0.000 1.083 1043 E CA 0.482 56.767 56.400 -0.192 0.000 0.872 1043 E CB 0.017 29.631 29.700 -0.144 0.000 0.966 1043 E HN 0.289 nan 8.360 nan 0.000 0.491 1044 K N -0.645 119.533 120.400 -0.371 0.000 2.402 1044 K HA 0.271 4.591 4.320 -0.000 0.000 0.204 1044 K C 0.824 177.217 176.600 -0.346 0.000 1.056 1044 K CA 0.603 56.636 56.287 -0.424 0.000 1.069 1044 K CB 1.446 33.509 32.500 -0.728 0.000 0.888 1044 K HN 0.282 nan 8.250 nan 0.000 0.546 1045 G N 0.145 108.774 108.800 -0.285 0.000 2.491 1045 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.203 1045 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.203 1045 G C 0.275 175.159 174.900 -0.026 0.000 1.052 1045 G CA 0.058 45.116 45.100 -0.069 0.000 0.675 1045 G HN 0.188 nan 8.290 nan 0.000 0.504 1046 F N -0.137 119.697 119.950 -0.192 0.000 2.616 1046 F HA 0.868 5.395 4.527 -0.000 0.000 0.278 1046 F C 1.067 176.526 175.800 -0.569 0.000 1.125 1046 F CA -0.590 57.206 58.000 -0.341 0.000 1.056 1046 F CB -0.218 38.621 39.000 -0.267 0.000 1.992 1046 F HN 1.524 nan 8.300 nan 0.000 0.571 1047 G N -1.839 106.391 108.800 -0.950 0.000 2.355 1047 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.619 1047 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.619 1047 G C -0.992 173.312 174.900 -0.994 0.000 1.337 1047 G CA -0.557 43.926 45.100 -1.027 0.000 0.993 1047 G HN 0.685 nan 8.290 nan 0.000 0.599 1048 Y N 0.415 120.458 120.300 -0.429 0.000 2.509 1048 Y HA 0.184 4.734 4.550 -0.000 0.000 0.293 1048 Y C 2.095 177.861 175.900 -0.223 0.000 1.133 1048 Y CA 0.917 58.875 58.100 -0.237 0.000 1.283 1048 Y CB 0.225 38.512 38.460 -0.288 0.000 1.001 1048 Y HN 0.297 nan 8.280 nan 0.000 0.555 1049 K N 1.187 121.536 120.400 -0.085 0.000 2.437 1049 K HA 0.012 4.332 4.320 -0.000 0.000 0.277 1049 K C 1.134 177.729 176.600 -0.009 0.000 1.073 1049 K CA 1.154 57.398 56.287 -0.070 0.000 1.105 1049 K CB -0.076 32.376 32.500 -0.080 0.000 0.881 1049 K HN 0.602 nan 8.250 nan 0.000 0.475 1050 G N 2.573 111.379 108.800 0.011 0.000 2.241 1050 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 1050 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 1050 G C 0.151 175.114 174.900 0.105 0.000 0.998 1050 G CA 0.476 45.608 45.100 0.054 0.000 0.621 1050 G HN 0.834 nan 8.290 nan 0.000 0.519 1051 S N 0.157 115.941 115.700 0.140 0.000 2.584 1051 S HA 0.567 5.037 4.470 -0.000 0.000 0.270 1051 S C 0.932 175.620 174.600 0.146 0.000 1.346 1051 S CA 0.233 58.568 58.200 0.225 0.000 1.018 1051 S CB 1.358 64.718 63.200 0.266 0.000 0.899 1051 S HN 1.845 nan 8.310 nan 0.000 0.542 1052 C N 0.340 119.744 119.300 0.172 0.000 2.710 1052 C HA 0.832 5.292 4.460 -0.000 0.000 0.367 1052 C C -0.513 174.528 174.990 0.085 0.000 1.315 1052 C CA -1.310 57.818 59.018 0.182 0.000 1.764 1052 C CB -0.324 27.537 27.740 0.201 0.000 2.182 1052 C HN 0.736 nan 8.230 nan 0.000 0.491 1053 F N 2.004 122.040 119.950 0.144 0.000 2.351 1053 F HA 0.323 4.850 4.527 -0.000 0.000 0.362 1053 F C 2.056 177.885 175.800 0.048 0.000 1.131 1053 F CA -0.289 57.752 58.000 0.070 0.000 1.187 1053 F CB -0.043 39.008 39.000 0.086 0.000 1.434 1053 F HN 0.771 nan 8.300 nan 0.000 0.553 1054 H N 1.550 120.692 119.070 0.121 0.000 2.521 1054 H HA 0.033 4.589 4.556 -0.000 0.000 0.286 1054 H C 0.418 175.812 175.328 0.110 0.000 1.034 1054 H CA 0.522 56.632 56.048 0.103 0.000 1.278 1054 H CB 0.333 30.129 29.762 0.056 0.000 1.386 1054 H HN 0.438 nan 8.280 nan 0.000 0.567 1055 R N 0.770 121.114 120.500 -0.260 0.000 2.507 1055 R HA 0.468 4.808 4.340 -0.000 0.000 0.298 1055 R C -1.698 174.595 176.300 -0.012 0.000 1.087 1055 R CA -0.389 55.648 56.100 -0.104 0.000 0.917 1055 R CB 0.930 31.127 30.300 -0.172 0.000 1.173 1055 R HN 0.113 nan 8.270 nan 0.000 0.472 1056 I N 6.405 127.015 120.570 0.066 0.000 2.439 1056 I HA 0.371 4.541 4.170 -0.000 0.000 0.283 1056 I C -0.377 175.792 176.117 0.086 0.000 1.023 1056 I CA -0.648 60.699 61.300 0.079 0.000 1.100 1056 I CB 1.998 40.053 38.000 0.092 0.000 1.238 1056 I HN 0.482 nan 8.210 nan 0.000 0.445 1057 I N 8.009 128.639 120.570 0.100 0.000 2.359 1057 I HA 0.325 4.495 4.170 -0.000 0.000 0.284 1057 I C -2.304 173.913 176.117 0.165 0.000 1.018 1057 I CA -2.018 59.377 61.300 0.158 0.000 1.173 1057 I CB 1.378 39.544 38.000 0.276 0.000 1.326 1057 I HN 0.163 nan 8.210 nan 0.000 0.462 1058 P HA -0.052 nan 4.420 nan 0.000 0.261 1058 P C 0.987 178.367 177.300 0.134 0.000 1.165 1058 P CA 0.998 64.152 63.100 0.091 0.000 0.759 1058 P CB 0.509 32.244 31.700 0.059 0.000 0.772 1059 G N 1.181 110.057 108.800 0.127 0.000 2.184 1059 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 1059 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 1059 G C 0.013 175.083 174.900 0.283 0.000 0.975 1059 G CA -0.041 45.154 45.100 0.159 0.000 0.642 1059 G HN 0.526 nan 8.290 nan 0.000 0.536 1063 Q N 1.641 121.546 119.800 0.176 0.000 2.282 1063 Q HA 0.747 5.087 4.340 -0.000 0.000 0.260 1063 Q C 0.185 175.953 176.000 -0.387 0.000 0.964 1063 Q CA 0.096 55.854 55.803 -0.074 0.000 0.880 1063 Q CB 1.851 30.447 28.738 -0.236 0.000 1.286 1063 Q HN 1.025 nan 8.270 nan 0.000 0.445 1064 G N 0.056 108.381 108.800 -0.792 0.000 2.753 1064 G HA2 0.538 4.498 3.960 -0.000 0.000 0.303 1064 G HA3 0.538 4.498 3.960 -0.000 0.000 0.303 1064 G C 0.111 174.480 174.900 -0.884 0.000 1.242 1064 G CA -0.076 44.451 45.100 -0.956 0.000 0.810 1064 G HN 1.103 nan 8.290 nan 0.000 0.515 1065 G N -0.722 107.854 108.800 -0.373 0.000 2.175 1065 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 1065 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 1065 G C 0.127 175.177 174.900 0.251 0.000 0.982 1065 G CA 0.792 46.154 45.100 0.437 0.000 0.641 1065 G HN 0.936 nan 8.290 nan 0.000 0.527 1066 D N 0.814 121.224 120.400 0.018 0.000 2.494 1066 D HA 0.479 5.119 4.640 -0.000 0.000 0.217 1066 D C 1.441 177.512 176.300 -0.382 0.000 1.153 1066 D CA -0.945 52.905 54.000 -0.251 0.000 0.954 1066 D CB -0.683 39.942 40.800 -0.293 0.000 1.034 1066 D HN 0.327 nan 8.370 nan 0.000 0.518 1067 F N 0.781 120.523 119.950 -0.346 0.000 2.797 1067 F HA 0.137 4.664 4.527 -0.000 0.000 0.302 1067 F C 1.717 177.067 175.800 -0.751 0.000 1.130 1067 F CA 0.328 58.030 58.000 -0.497 0.000 1.387 1067 F CB -0.524 38.368 39.000 -0.179 0.000 1.107 1067 F HN 0.142 nan 8.300 nan 0.000 0.577 1068 T N -1.757 112.319 114.554 -0.797 0.000 2.980 1068 T HA 0.198 4.548 4.350 -0.000 0.000 0.239 1068 T C 1.863 176.391 174.700 -0.288 0.000 1.011 1068 T CA 0.287 62.130 62.100 -0.428 0.000 1.171 1068 T CB -0.237 68.390 68.868 -0.402 0.000 0.873 1068 T HN 0.294 nan 8.240 nan 0.000 0.431 1069 R N -0.193 120.120 120.500 -0.311 0.000 2.254 1069 R HA 0.225 4.565 4.340 -0.000 0.000 0.193 1069 R C -0.342 176.013 176.300 0.091 0.000 0.929 1069 R CA 0.117 56.183 56.100 -0.056 0.000 1.038 1069 R CB 0.013 30.243 30.300 -0.116 0.000 1.009 1069 R HN 0.566 nan 8.270 nan 0.000 0.512 1070 H N 0.947 119.925 119.070 -0.153 0.000 2.702 1070 H HA -0.140 4.416 4.556 -0.000 0.000 0.328 1070 H C 0.023 175.222 175.328 -0.215 0.000 1.111 1070 H CA 0.939 56.904 56.048 -0.138 0.000 1.109 1070 H CB -1.615 28.129 29.762 -0.030 0.000 1.606 1070 H HN 0.531 nan 8.280 nan 0.000 0.399 1071 N N -1.973 116.496 118.700 -0.386 0.000 1.837 1071 N HA 0.106 4.846 4.740 -0.000 0.000 0.228 1071 N C 1.257 176.369 175.510 -0.664 0.000 1.442 1071 N CA 0.739 53.534 53.050 -0.426 0.000 0.706 1071 N CB 0.206 38.608 38.487 -0.143 0.000 1.030 1071 N HN 0.845 nan 8.380 nan 0.000 0.553 1072 G N -0.895 107.446 108.800 -0.765 0.000 2.192 1072 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.193 1072 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.193 1072 G C 0.637 175.431 174.900 -0.176 0.000 0.999 1072 G CA 0.474 45.364 45.100 -0.351 0.000 0.659 1072 G HN 0.371 nan 8.290 nan 0.000 0.503 1073 T N 0.147 114.581 114.554 -0.200 0.000 3.022 1073 T HA 0.499 4.849 4.350 -0.000 0.000 0.250 1073 T C 1.395 175.991 174.700 -0.172 0.000 1.060 1073 T CA 1.116 63.130 62.100 -0.143 0.000 1.013 1073 T CB 0.992 69.792 68.868 -0.113 0.000 0.982 1073 T HN 0.920 nan 8.240 nan 0.000 0.508 1074 G N -0.000 108.654 108.800 -0.243 0.000 2.971 1074 G HA2 0.606 4.565 3.960 -0.000 0.000 0.235 1074 G HA3 0.606 4.565 3.960 -0.000 0.000 0.235 1074 G C -0.038 174.626 174.900 -0.394 0.000 1.351 1074 G CA -0.346 44.568 45.100 -0.311 0.000 1.039 1074 G HN 0.641 nan 8.290 nan 0.000 0.563 1075 G N -0.944 107.489 108.800 -0.613 0.000 3.039 1075 G HA2 0.349 4.309 3.960 -0.000 0.000 0.686 1075 G HA3 0.349 4.309 3.960 -0.000 0.000 0.686 1075 G C -0.509 174.131 174.900 -0.433 0.000 1.066 1075 G CA 0.071 44.675 45.100 -0.826 0.000 0.774 1075 G HN 1.289 nan 8.290 nan 0.000 0.591 1076 K N 0.995 121.183 120.400 -0.353 0.000 2.578 1076 K HA 0.751 5.071 4.320 -0.000 0.000 0.250 1076 K C 0.693 177.348 176.600 0.091 0.000 0.955 1076 K CA -0.142 56.064 56.287 -0.135 0.000 0.825 1076 K CB 1.547 33.916 32.500 -0.219 0.000 1.151 1076 K HN 1.330 nan 8.250 nan 0.000 0.432 1077 S N 2.838 118.661 115.700 0.204 0.000 2.586 1077 S HA -0.061 4.409 4.470 -0.000 0.000 0.256 1077 S C 1.463 176.243 174.600 0.299 0.000 1.392 1077 S CA 0.037 58.435 58.200 0.331 0.000 0.983 1077 S CB -0.111 63.407 63.200 0.529 0.000 0.897 1077 S HN 0.796 nan 8.310 nan 0.000 0.566 1078 I N -2.998 117.610 120.570 0.063 0.000 2.703 1078 I HA 0.082 4.252 4.170 -0.000 0.000 0.259 1078 I C 1.428 177.478 176.117 -0.112 0.000 1.151 1078 I CA 0.490 61.760 61.300 -0.050 0.000 1.470 1078 I CB -0.557 37.218 38.000 -0.376 0.000 1.112 1078 I HN 0.552 nan 8.210 nan 0.000 0.437 1079 Y N 2.585 122.926 120.300 0.068 0.000 2.680 1079 Y HA 0.287 4.837 4.550 -0.000 0.000 0.303 1079 Y C 1.827 177.771 175.900 0.073 0.000 1.166 1079 Y CA 0.283 58.391 58.100 0.013 0.000 1.344 1079 Y CB -0.507 37.889 38.460 -0.107 0.000 1.002 1079 Y HN 0.478 nan 8.280 nan 0.000 0.537 1080 G N -0.320 108.598 108.800 0.196 0.000 2.313 1080 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.098 1080 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.098 1080 G C 0.331 175.296 174.900 0.110 0.000 1.736 1080 G CA 0.213 45.401 45.100 0.147 0.000 1.073 1080 G HN 0.239 nan 8.290 nan 0.000 0.293 1081 E N -0.210 120.063 120.200 0.122 0.000 2.560 1081 E HA 0.236 4.586 4.350 -0.000 0.000 0.190 1081 E C 0.077 176.726 176.600 0.082 0.000 0.956 1081 E CA 0.564 57.000 56.400 0.059 0.000 1.515 1081 E CB 0.391 30.093 29.700 0.004 0.000 1.930 1081 E HN 0.762 nan 8.360 nan 0.000 0.939 1082 K N 0.980 121.472 120.400 0.153 0.000 2.578 1082 K HA 0.459 4.779 4.320 -0.000 0.000 0.263 1082 K C -1.321 175.419 176.600 0.234 0.000 0.973 1082 K CA -0.776 55.586 56.287 0.124 0.000 0.909 1082 K CB 0.749 33.270 32.500 0.034 0.000 1.326 1082 K HN 0.020 nan 8.250 nan 0.000 0.440 1083 F N -0.157 119.850 119.950 0.094 0.000 2.575 1083 F HA 0.573 5.100 4.527 -0.000 0.000 0.330 1083 F C -0.014 175.810 175.800 0.041 0.000 1.056 1083 F CA -1.102 56.951 58.000 0.088 0.000 0.964 1083 F CB 1.159 40.258 39.000 0.165 0.000 1.258 1083 F HN 0.506 nan 8.300 nan 0.000 0.484 1084 E N 0.572 120.928 120.200 0.260 0.000 2.301 1084 E HA 0.128 4.478 4.350 -0.000 0.000 0.275 1084 E C -1.132 175.546 176.600 0.129 0.000 1.030 1084 E CA -0.725 55.743 56.400 0.113 0.000 0.852 1084 E CB 0.841 30.598 29.700 0.095 0.000 1.060 1084 E HN 0.568 nan 8.360 nan 0.000 0.401 1085 D N 3.286 123.677 120.400 -0.015 0.000 2.570 1085 D HA -0.121 4.519 4.640 -0.000 0.000 0.243 1085 D C 0.841 177.069 176.300 -0.121 0.000 1.171 1085 D CA 0.556 54.462 54.000 -0.157 0.000 0.879 1085 D CB 0.816 41.385 40.800 -0.384 0.000 1.143 1085 D HN 0.730 nan 8.370 nan 0.000 0.511 1086 E N 3.432 123.592 120.200 -0.066 0.000 2.114 1086 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 1086 E C 0.524 177.058 176.600 -0.111 0.000 1.008 1086 E CA 1.838 58.207 56.400 -0.052 0.000 0.810 1086 E CB 0.284 29.974 29.700 -0.017 0.000 0.739 1086 E HN 0.812 nan 8.360 nan 0.000 0.456 1087 N N -4.167 114.374 118.700 -0.264 0.000 3.546 1087 N HA 0.155 4.895 4.740 -0.000 0.000 0.362 1087 N C -0.993 174.185 175.510 -0.554 0.000 1.477 1087 N CA -0.766 52.157 53.050 -0.211 0.000 0.841 1087 N CB 0.195 38.649 38.487 -0.055 0.000 2.283 1087 N HN -0.022 nan 8.380 nan 0.000 0.497 1088 F N -0.516 119.453 119.950 0.032 0.000 2.413 1088 F HA 0.454 4.981 4.527 -0.000 0.000 0.377 1088 F C 0.151 175.960 175.800 0.015 0.000 1.427 1088 F CA -0.530 57.492 58.000 0.036 0.000 1.050 1088 F CB 0.229 39.260 39.000 0.052 0.000 1.526 1088 F HN 0.372 nan 8.300 nan 0.000 0.495 1089 I N 0.638 121.263 120.570 0.092 0.000 3.291 1089 I HA -0.020 4.150 4.170 -0.000 0.000 0.279 1089 I C 0.171 176.288 176.117 0.000 0.000 1.294 1089 I CA 1.008 62.333 61.300 0.042 0.000 1.428 1089 I CB 0.020 38.021 38.000 0.001 0.000 1.070 1089 I HN 0.028 nan 8.210 nan 0.000 0.478 1090 L N 0.519 121.739 121.223 -0.004 0.000 2.346 1090 L HA 0.469 4.809 4.340 -0.000 0.000 0.274 1090 L C -0.481 176.377 176.870 -0.019 0.000 1.007 1090 L CA -0.816 53.985 54.840 -0.066 0.000 0.818 1090 L CB 1.761 43.720 42.059 -0.167 0.000 1.284 1090 L HN -0.109 nan 8.230 nan 0.000 0.424 1091 K N -0.014 120.363 120.400 -0.039 0.000 2.166 1091 K HA 0.465 4.785 4.320 -0.000 0.000 0.245 1091 K C -0.962 175.588 176.600 -0.082 0.000 0.967 1091 K CA -0.987 55.311 56.287 0.018 0.000 0.863 1091 K CB 1.149 33.676 32.500 0.046 0.000 1.107 1091 K HN 0.425 nan 8.250 nan 0.000 0.436 1092 H N 1.016 120.074 119.070 -0.019 0.000 3.092 1092 H HA 0.014 4.570 4.556 -0.000 0.000 0.263 1092 H C 0.798 176.093 175.328 -0.056 0.000 1.611 1092 H CA -0.097 55.925 56.048 -0.042 0.000 1.457 1092 H CB -0.383 29.328 29.762 -0.086 0.000 1.731 1092 H HN 0.671 nan 8.280 nan 0.000 0.532 1093 T N -0.977 113.589 114.554 0.019 0.000 3.055 1093 T HA 0.240 4.590 4.350 -0.000 0.000 0.265 1093 T C 1.158 175.872 174.700 0.024 0.000 1.111 1093 T CA 0.459 62.567 62.100 0.014 0.000 1.118 1093 T CB 0.298 69.162 68.868 -0.007 0.000 0.909 1093 T HN 0.636 nan 8.240 nan 0.000 0.501 1094 G N 0.781 109.601 108.800 0.033 0.000 2.323 1094 G HA2 0.443 4.403 3.960 -0.000 0.000 0.291 1094 G HA3 0.443 4.403 3.960 -0.000 0.000 0.291 1094 G C -3.358 171.572 174.900 0.050 0.000 1.278 1094 G CA -1.168 43.958 45.100 0.043 0.000 0.860 1094 G HN 0.010 nan 8.290 nan 0.000 0.504 1095 P HA 0.388 nan 4.420 nan 0.000 0.268 1095 P C 0.958 178.275 177.300 0.029 0.000 1.205 1095 P CA 2.051 65.180 63.100 0.047 0.000 0.771 1095 P CB 1.077 32.800 31.700 0.038 0.000 0.858 1096 G N 2.542 111.360 108.800 0.031 0.000 2.254 1096 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.225 1096 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.225 1096 G C 0.183 175.092 174.900 0.016 0.000 1.003 1096 G CA -0.547 44.561 45.100 0.013 0.000 0.622 1096 G HN 0.458 nan 8.290 nan 0.000 0.507 1097 I N 1.790 122.369 120.570 0.015 0.000 2.741 1097 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 1097 I C 0.499 176.575 176.117 -0.068 0.000 1.192 1097 I CA -0.121 61.166 61.300 -0.022 0.000 1.426 1097 I CB 0.759 38.732 38.000 -0.046 0.000 1.367 1097 I HN 0.243 nan 8.210 nan 0.000 0.563 1098 L N 7.425 128.571 121.223 -0.127 0.000 2.272 1098 L HA 0.471 4.811 4.340 -0.000 0.000 0.289 1098 L C -0.014 176.759 176.870 -0.162 0.000 1.032 1098 L CA 0.582 55.279 54.840 -0.240 0.000 0.810 1098 L CB 1.351 43.098 42.059 -0.520 0.000 1.205 1098 L HN 0.662 nan 8.230 nan 0.000 0.422 1102 N N 0.808 119.625 118.700 0.195 0.000 2.405 1102 N HA 0.742 5.482 4.740 -0.000 0.000 0.269 1102 N C 0.035 175.552 175.510 0.013 0.000 1.249 1102 N CA -0.085 52.968 53.050 0.006 0.000 0.974 1102 N CB 1.169 39.581 38.487 -0.125 0.000 1.204 1102 N HN 0.964 nan 8.380 nan 0.000 0.565 1103 A N -0.552 122.252 122.820 -0.027 0.000 2.978 1103 A HA 0.695 5.014 4.320 -0.000 0.000 0.341 1103 A C 0.385 177.953 177.584 -0.028 0.000 1.105 1103 A CA -0.306 51.723 52.037 -0.013 0.000 0.819 1103 A CB -1.068 17.923 19.000 -0.015 0.000 1.080 1103 A HN 1.443 nan 8.150 nan 0.000 0.476 1104 G N 2.566 111.344 108.800 -0.036 0.000 3.445 1104 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.634 1104 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.634 1104 G C -2.191 172.686 174.900 -0.038 0.000 0.909 1104 G CA -0.545 44.535 45.100 -0.032 0.000 0.740 1104 G HN 0.622 nan 8.290 nan 0.000 0.441 1105 P HA -0.203 nan 4.420 nan 0.000 0.268 1105 P C 0.825 178.125 177.300 0.001 0.000 1.122 1105 P CA 1.560 64.655 63.100 -0.009 0.000 0.747 1105 P CB 0.041 31.740 31.700 -0.002 0.000 0.711 1106 N N -0.050 118.662 118.700 0.019 0.000 2.727 1106 N HA -0.169 4.571 4.740 -0.000 0.000 0.251 1106 N C -0.615 174.881 175.510 -0.024 0.000 1.040 1106 N CA 1.136 54.193 53.050 0.012 0.000 0.712 1106 N CB -1.160 37.346 38.487 0.031 0.000 0.912 1106 N HN 0.665 nan 8.380 nan 0.000 0.545 1107 T N -2.633 111.876 114.554 -0.075 0.000 4.076 1107 T HA 0.166 4.516 4.350 -0.000 0.000 0.222 1107 T C -0.775 173.813 174.700 -0.187 0.000 1.008 1107 T CA -0.761 61.281 62.100 -0.097 0.000 1.486 1107 T CB 0.088 68.918 68.868 -0.063 0.000 0.828 1107 T HN 0.045 nan 8.240 nan 0.000 0.625 1108 N N 1.026 119.505 118.700 -0.368 0.000 2.419 1108 N HA 0.552 5.292 4.740 -0.000 0.000 0.264 1108 N C 0.778 175.959 175.510 -0.548 0.000 1.031 1108 N CA -0.008 52.656 53.050 -0.643 0.000 0.951 1108 N CB 1.966 39.638 38.487 -1.358 0.000 1.101 1108 N HN 0.654 nan 8.380 nan 0.000 0.488 1109 G N 0.650 109.312 108.800 -0.230 0.000 2.694 1109 G HA2 0.039 3.999 3.960 -0.000 0.000 0.212 1109 G HA3 0.039 3.999 3.960 -0.000 0.000 0.212 1109 G C 0.711 175.702 174.900 0.152 0.000 2.030 1109 G CA 0.106 45.200 45.100 -0.011 0.000 0.731 1109 G HN 0.522 nan 8.290 nan 0.000 0.795 1110 S N -1.089 114.699 115.700 0.147 0.000 2.628 1110 S HA 0.282 4.752 4.470 -0.000 0.000 0.246 1110 S C 0.660 175.570 174.600 0.517 0.000 1.062 1110 S CA -0.149 58.261 58.200 0.350 0.000 1.028 1110 S CB 0.202 63.527 63.200 0.209 0.000 0.985 1110 S HN 0.371 nan 8.310 nan 0.000 0.551 1111 Q N 1.176 121.134 119.800 0.263 0.000 2.373 1111 Q HA 0.544 4.884 4.340 -0.000 0.000 0.255 1111 Q C -0.736 175.466 176.000 0.337 0.000 0.980 1111 Q CA -0.082 55.852 55.803 0.219 0.000 0.882 1111 Q CB 0.574 29.368 28.738 0.095 0.000 1.249 1111 Q HN 0.644 nan 8.270 nan 0.000 0.438 1112 F N -0.339 119.817 119.950 0.343 0.000 2.745 1112 F HA 0.773 5.300 4.527 -0.000 0.000 0.316 1112 F C -1.550 174.482 175.800 0.388 0.000 1.155 1112 F CA -1.763 56.426 58.000 0.315 0.000 0.937 1112 F CB 1.083 40.258 39.000 0.292 0.000 1.361 1112 F HN 0.409 nan 8.300 nan 0.000 0.472 1113 F N -0.140 120.058 119.950 0.412 0.000 2.608 1113 F HA 0.800 5.327 4.527 -0.000 0.000 0.309 1113 F C -1.913 174.093 175.800 0.344 0.000 1.103 1113 F CA -1.873 56.291 58.000 0.273 0.000 0.954 1113 F CB 1.222 40.234 39.000 0.020 0.000 1.267 1113 F HN 0.502 nan 8.300 nan 0.000 0.444 1114 I N 2.947 123.774 120.570 0.428 0.000 2.321 1114 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 1114 I C -0.427 175.813 176.117 0.204 0.000 0.998 1114 I CA -0.693 60.766 61.300 0.265 0.000 1.227 1114 I CB 1.225 39.437 38.000 0.353 0.000 1.368 1114 I HN 0.701 nan 8.210 nan 0.000 0.466 1115 C N 4.012 123.395 119.300 0.137 0.000 2.632 1115 C HA 0.170 4.630 4.460 -0.000 0.000 0.415 1115 C C 1.695 176.746 174.990 0.102 0.000 1.332 1115 C CA -0.265 58.837 59.018 0.140 0.000 1.874 1115 C CB -0.187 27.640 27.740 0.145 0.000 2.596 1115 C HN 0.867 nan 8.230 nan 0.000 0.590 1116 T N -0.840 113.776 114.554 0.102 0.000 3.174 1116 T HA 0.577 4.927 4.350 -0.000 0.000 0.269 1116 T C -0.025 174.742 174.700 0.111 0.000 1.017 1116 T CA 0.357 62.508 62.100 0.086 0.000 0.899 1116 T CB 0.002 68.910 68.868 0.066 0.000 1.077 1116 T HN 1.209 nan 8.240 nan 0.000 0.552 1117 A N 0.791 123.693 122.820 0.136 0.000 2.490 1117 A HA 0.605 4.924 4.320 -0.000 0.000 0.292 1117 A C -1.367 176.296 177.584 0.132 0.000 1.047 1117 A CA -1.211 50.913 52.037 0.146 0.000 0.632 1117 A CB 0.540 19.659 19.000 0.200 0.000 1.323 1117 A HN 0.279 nan 8.150 nan 0.000 0.448 1118 K N 1.117 121.580 120.400 0.106 0.000 2.378 1118 K HA 0.390 4.710 4.320 -0.000 0.000 0.288 1118 K C 0.001 176.537 176.600 -0.107 0.000 1.057 1118 K CA 0.906 57.216 56.287 0.040 0.000 0.971 1118 K CB 0.150 32.682 32.500 0.053 0.000 0.975 1118 K HN 0.838 nan 8.250 nan 0.000 0.475 1119 T N 1.914 116.286 114.554 -0.303 0.000 3.390 1119 T HA 0.095 4.445 4.350 -0.000 0.000 0.351 1119 T C 0.821 174.912 174.700 -1.015 0.000 1.759 1119 T CA -0.801 60.622 62.100 -1.128 0.000 1.561 1119 T CB 0.672 69.065 68.868 -0.791 0.000 1.011 1119 T HN 0.717 nan 8.240 nan 0.000 0.689 1120 E N 1.751 121.590 120.200 -0.602 0.000 2.204 1120 E HA -0.189 4.160 4.350 -0.000 0.000 0.195 1120 E C 1.346 177.855 176.600 -0.153 0.000 0.990 1120 E CA 0.993 57.269 56.400 -0.206 0.000 0.821 1120 E CB -0.694 29.010 29.700 0.006 0.000 0.750 1120 E HN 0.953 nan 8.360 nan 0.000 0.477 1121 W N 1.356 122.660 121.300 0.006 0.000 2.465 1121 W HA 0.102 4.762 4.660 -0.000 0.000 0.268 1121 W C 1.756 178.261 176.519 -0.024 0.000 1.242 1121 W CA 0.259 57.595 57.345 -0.015 0.000 1.248 1121 W CB -0.772 28.664 29.460 -0.040 0.000 1.118 1121 W HN -0.115 nan 8.180 nan 0.000 0.587 1122 L N 1.182 122.138 121.223 -0.444 0.000 2.554 1122 L HA 0.056 4.396 4.340 -0.000 0.000 0.226 1122 L C 0.160 176.991 176.870 -0.065 0.000 1.137 1122 L CA 0.189 54.852 54.840 -0.295 0.000 0.863 1122 L CB -0.883 40.692 42.059 -0.806 0.000 0.985 1122 L HN -0.211 nan 8.230 nan 0.000 0.451 1123 D N 1.353 121.754 120.400 0.002 0.000 2.412 1123 D HA 0.259 4.899 4.640 -0.000 0.000 0.257 1123 D C 1.231 177.573 176.300 0.071 0.000 1.217 1123 D CA 1.279 55.390 54.000 0.185 0.000 0.897 1123 D CB 1.096 41.977 40.800 0.134 0.000 1.132 1123 D HN 0.292 nan 8.370 nan 0.000 0.493 1124 G N 2.901 111.717 108.800 0.026 0.000 2.254 1124 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.225 1124 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.225 1124 G C 1.235 175.655 174.900 -0.800 0.000 1.003 1124 G CA 0.211 45.008 45.100 -0.505 0.000 0.622 1124 G HN 0.492 nan 8.290 nan 0.000 0.507 1125 K N -0.225 120.094 120.400 -0.136 0.000 2.202 1125 K HA 0.176 4.496 4.320 -0.000 0.000 0.201 1125 K C 0.474 177.226 176.600 0.253 0.000 1.051 1125 K CA 0.462 56.765 56.287 0.026 0.000 0.977 1125 K CB 0.135 32.756 32.500 0.202 0.000 0.792 1125 K HN 0.557 nan 8.250 nan 0.000 0.469 1126 H N 0.375 119.741 119.070 0.493 0.000 2.538 1126 H HA 0.187 4.743 4.556 -0.000 0.000 0.353 1126 H C -0.720 174.936 175.328 0.548 0.000 1.109 1126 H CA -0.972 55.413 56.048 0.562 0.000 1.192 1126 H CB 2.084 32.216 29.762 0.617 0.000 1.555 1126 H HN -0.192 nan 8.280 nan 0.000 0.518 1127 V N 2.112 122.173 119.914 0.244 0.000 2.397 1127 V HA 0.058 4.178 4.120 -0.000 0.000 0.262 1127 V C 0.725 176.791 176.094 -0.046 0.000 1.047 1127 V CA -0.714 61.511 62.300 -0.124 0.000 1.003 1127 V CB -0.428 31.180 31.823 -0.358 0.000 1.037 1127 V HN 0.349 nan 8.190 nan 0.000 0.480 1128 V N 7.341 127.251 119.914 -0.006 0.000 2.479 1128 V HA 0.196 4.316 4.120 -0.000 0.000 0.281 1128 V C 0.700 176.926 176.094 0.220 0.000 1.031 1128 V CA 0.172 62.468 62.300 -0.008 0.000 1.038 1128 V CB 0.101 31.813 31.823 -0.185 0.000 0.981 1128 V HN 0.986 nan 8.190 nan 0.000 0.478 1129 F N 1.887 121.811 119.950 -0.043 0.000 2.915 1129 F HA 0.787 5.314 4.527 -0.000 0.000 0.347 1129 F C 0.408 176.245 175.800 0.062 0.000 1.104 1129 F CA -0.836 57.208 58.000 0.073 0.000 1.126 1129 F CB -0.117 38.865 39.000 -0.031 0.000 1.145 1129 F HN 0.567 nan 8.300 nan 0.000 0.541 1130 G N 1.020 109.697 108.800 -0.206 0.000 2.550 1130 G HA2 0.549 4.509 3.960 -0.000 0.000 0.293 1130 G HA3 0.549 4.509 3.960 -0.000 0.000 0.293 1130 G C -2.086 172.687 174.900 -0.212 0.000 1.402 1130 G CA -0.763 43.974 45.100 -0.604 0.000 0.784 1130 G HN 0.438 nan 8.290 nan 0.000 0.482 1131 K N -1.157 119.085 120.400 -0.264 0.000 2.557 1131 K HA 0.566 4.886 4.320 -0.000 0.000 0.257 1131 K C -0.945 175.599 176.600 -0.094 0.000 0.933 1131 K CA -0.909 55.340 56.287 -0.063 0.000 0.820 1131 K CB 1.892 34.446 32.500 0.091 0.000 1.330 1131 K HN 0.482 nan 8.250 nan 0.000 0.432 1132 V N 4.813 124.679 119.914 -0.079 0.000 2.479 1132 V HA -0.086 4.034 4.120 -0.000 0.000 0.284 1132 V C 0.911 176.911 176.094 -0.157 0.000 0.981 1132 V CA 0.413 62.597 62.300 -0.193 0.000 1.139 1132 V CB -0.712 31.019 31.823 -0.154 0.000 0.947 1132 V HN 0.824 nan 8.190 nan 0.000 0.468 1133 K N 3.475 123.761 120.400 -0.189 0.000 2.098 1133 K HA 0.137 4.457 4.320 -0.000 0.000 0.203 1133 K C 0.389 176.911 176.600 -0.130 0.000 1.051 1133 K CA 0.554 56.762 56.287 -0.132 0.000 0.957 1133 K CB 0.367 32.791 32.500 -0.128 0.000 0.738 1133 K HN 0.606 nan 8.250 nan 0.000 0.447 1134 E N 0.282 120.378 120.200 -0.174 0.000 2.288 1134 E HA 0.407 4.757 4.350 -0.000 0.000 0.268 1134 E C 0.088 176.588 176.600 -0.167 0.000 0.885 1134 E CA -0.360 55.951 56.400 -0.148 0.000 0.767 1134 E CB 2.046 31.660 29.700 -0.143 0.000 1.220 1134 E HN 0.299 nan 8.360 nan 0.000 0.427 1138 I N 1.621 122.161 120.570 -0.051 0.000 2.333 1138 I HA 0.062 4.232 4.170 -0.000 0.000 0.246 1138 I C 2.291 178.370 176.117 -0.062 0.000 1.106 1138 I CA 0.784 62.058 61.300 -0.044 0.000 1.411 1138 I CB -0.798 37.183 38.000 -0.032 0.000 1.082 1138 I HN -0.060 nan 8.210 nan 0.000 0.420 1139 V N 0.828 120.702 119.914 -0.067 0.000 2.913 1139 V HA -0.167 3.953 4.120 -0.000 0.000 0.260 1139 V C 2.269 178.311 176.094 -0.086 0.000 1.098 1139 V CA 1.266 63.520 62.300 -0.076 0.000 1.121 1139 V CB -0.639 31.160 31.823 -0.040 0.000 0.714 1139 V HN 0.287 nan 8.190 nan 0.000 0.487 1140 E N 0.066 120.219 120.200 -0.078 0.000 2.299 1140 E HA 0.219 4.569 4.350 -0.000 0.000 0.193 1140 E C 1.176 177.692 176.600 -0.140 0.000 0.998 1140 E CA 0.578 56.928 56.400 -0.085 0.000 0.851 1140 E CB -0.065 29.599 29.700 -0.059 0.000 0.795 1140 E HN 0.657 nan 8.360 nan 0.000 0.492 1144 R N 0.072 120.338 120.500 -0.389 0.000 2.119 1144 R HA 0.071 4.410 4.340 -0.000 0.000 0.222 1144 R C 1.040 177.246 176.300 -0.156 0.000 1.088 1144 R CA 0.997 56.895 56.100 -0.337 0.000 0.984 1144 R CB -0.114 29.901 30.300 -0.475 0.000 0.884 1144 R HN -0.078 nan 8.270 nan 0.000 0.447 1145 F N 0.618 120.579 119.950 0.019 0.000 2.726 1145 F HA 0.232 4.759 4.527 -0.000 0.000 0.296 1145 F C 1.242 177.064 175.800 0.036 0.000 1.250 1145 F CA -0.489 57.527 58.000 0.027 0.000 1.434 1145 F CB -0.741 38.274 39.000 0.025 0.000 1.043 1145 F HN -0.033 nan 8.300 nan 0.000 0.508 1146 G N -0.629 108.260 108.800 0.147 0.000 3.209 1146 G HA2 0.674 4.634 3.960 -0.000 0.000 0.236 1146 G HA3 0.674 4.634 3.960 -0.000 0.000 0.236 1146 G C -0.813 174.146 174.900 0.099 0.000 1.329 1146 G CA -0.291 44.879 45.100 0.117 0.000 1.015 1146 G HN 0.241 nan 8.290 nan 0.000 0.571 1147 S N -2.274 113.479 115.700 0.088 0.000 2.656 1147 S HA 0.451 4.921 4.470 -0.000 0.000 0.273 1147 S C 0.707 175.351 174.600 0.073 0.000 1.168 1147 S CA -0.755 57.490 58.200 0.075 0.000 0.817 1147 S CB 1.864 65.106 63.200 0.070 0.000 1.146 1147 S HN 0.375 nan 8.310 nan 0.000 0.475 1148 R N 1.430 121.964 120.500 0.057 0.000 2.127 1148 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 1148 R C 1.668 178.001 176.300 0.055 0.000 1.134 1148 R CA 2.212 58.341 56.100 0.049 0.000 0.975 1148 R CB -1.284 29.032 30.300 0.027 0.000 0.865 1148 R HN 0.923 nan 8.270 nan 0.000 0.447 1149 N N -1.685 117.049 118.700 0.056 0.000 2.395 1149 N HA 0.008 4.748 4.740 -0.000 0.000 0.175 1149 N C 1.226 176.782 175.510 0.077 0.000 1.029 1149 N CA 1.103 54.187 53.050 0.057 0.000 0.897 1149 N CB 0.346 38.862 38.487 0.047 0.000 0.991 1149 N HN 0.192 nan 8.380 nan 0.000 0.441 1150 G N -0.077 108.775 108.800 0.087 0.000 2.481 1150 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.200 1150 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.200 1150 G C -0.204 174.752 174.900 0.092 0.000 1.012 1150 G CA -0.199 44.955 45.100 0.091 0.000 0.676 1150 G HN 0.397 nan 8.290 nan 0.000 0.488 1151 K N 2.857 123.311 120.400 0.089 0.000 2.453 1151 K HA 0.339 4.659 4.320 -0.000 0.000 0.280 1151 K C 1.164 177.824 176.600 0.100 0.000 1.045 1151 K CA 0.805 57.148 56.287 0.093 0.000 1.059 1151 K CB 0.084 32.630 32.500 0.077 0.000 0.901 1151 K HN 0.506 nan 8.250 nan 0.000 0.475 1152 T N 0.336 114.959 114.554 0.116 0.000 2.754 1152 T HA 0.055 4.405 4.350 -0.000 0.000 0.286 1152 T C 1.154 175.924 174.700 0.116 0.000 0.997 1152 T CA -0.127 62.055 62.100 0.136 0.000 0.982 1152 T CB 1.206 70.171 68.868 0.162 0.000 1.027 1152 T HN 0.564 nan 8.240 nan 0.000 0.529 1153 S N -1.140 114.641 115.700 0.136 0.000 2.539 1153 S HA 0.347 4.817 4.470 -0.000 0.000 0.221 1153 S C 0.249 174.857 174.600 0.014 0.000 0.987 1153 S CA -0.571 57.680 58.200 0.086 0.000 0.929 1153 S CB -0.194 63.078 63.200 0.119 0.000 0.832 1153 S HN 0.718 nan 8.310 nan 0.000 0.492 1154 K N 0.615 121.030 120.400 0.024 0.000 2.551 1154 K HA 0.338 4.658 4.320 -0.000 0.000 0.269 1154 K C -1.401 175.220 176.600 0.035 0.000 0.949 1154 K CA -0.774 55.476 56.287 -0.061 0.000 0.849 1154 K CB 1.413 33.718 32.500 -0.325 0.000 1.411 1154 K HN -0.170 nan 8.250 nan 0.000 0.432 1155 K N 3.027 123.441 120.400 0.023 0.000 2.167 1155 K HA 0.168 4.488 4.320 -0.000 0.000 0.275 1155 K C -0.229 176.441 176.600 0.117 0.000 1.103 1155 K CA -0.103 56.231 56.287 0.077 0.000 0.963 1155 K CB -0.181 32.350 32.500 0.052 0.000 1.243 1155 K HN 0.394 nan 8.250 nan 0.000 0.407 1156 I N 3.350 124.035 120.570 0.193 0.000 2.322 1156 I HA 0.109 4.279 4.170 -0.000 0.000 0.292 1156 I C 0.639 176.964 176.117 0.345 0.000 1.060 1156 I CA -0.000 61.452 61.300 0.253 0.000 1.309 1156 I CB 0.220 38.374 38.000 0.255 0.000 1.415 1156 I HN 0.203 nan 8.210 nan 0.000 0.492 1157 T N 6.946 121.661 114.554 0.268 0.000 2.907 1157 T HA 0.571 4.921 4.350 -0.000 0.000 0.292 1157 T C 0.387 175.223 174.700 0.227 0.000 1.043 1157 T CA -0.462 61.783 62.100 0.242 0.000 1.003 1157 T CB 2.096 71.050 68.868 0.144 0.000 1.084 1157 T HN 0.255 nan 8.240 nan 0.000 0.483 1158 I N 2.991 123.654 120.570 0.155 0.000 2.260 1158 I HA 0.199 4.369 4.170 -0.000 0.000 0.297 1158 I C 1.620 177.755 176.117 0.030 0.000 1.143 1158 I CA -0.384 60.943 61.300 0.044 0.000 1.271 1158 I CB 0.478 38.309 38.000 -0.283 0.000 1.461 1158 I HN 0.844 nan 8.210 nan 0.000 0.530 1159 A N 4.418 127.287 122.820 0.082 0.000 1.883 1159 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 1159 A C 0.947 178.559 177.584 0.046 0.000 1.186 1159 A CA 1.659 53.738 52.037 0.069 0.000 0.624 1159 A CB -0.103 18.950 19.000 0.089 0.000 0.822 1159 A HN 0.631 nan 8.150 nan 0.000 0.444 1160 D N -4.057 116.378 120.400 0.058 0.000 2.752 1160 D HA 0.581 5.221 4.640 -0.000 0.000 0.313 1160 D C -1.189 175.080 176.300 -0.051 0.000 1.225 1160 D CA 0.515 54.526 54.000 0.019 0.000 0.976 1160 D CB 2.046 42.890 40.800 0.074 0.000 1.443 1160 D HN 0.695 nan 8.370 nan 0.000 0.515 1161 C N -1.127 118.059 119.300 -0.190 0.000 3.275 1161 C HA 0.999 5.459 4.460 -0.000 0.000 0.345 1161 C C -0.103 174.549 174.990 -0.563 0.000 1.257 1161 C CA -0.217 58.529 59.018 -0.452 0.000 1.203 1161 C CB 1.048 28.711 27.740 -0.129 0.000 1.492 1161 C HN 0.823 nan 8.230 nan 0.000 0.484 1162 G N 0.397 108.685 108.800 -0.853 0.000 2.321 1162 G HA2 0.535 4.495 3.960 -0.000 0.000 0.296 1162 G HA3 0.535 4.495 3.960 -0.000 0.000 0.296 1162 G C -2.357 172.408 174.900 -0.226 0.000 1.287 1162 G CA -0.293 44.565 45.100 -0.404 0.000 0.846 1162 G HN 1.172 nan 8.290 nan 0.000 0.508 1163 Q N -0.634 119.170 119.800 0.007 0.000 2.282 1163 Q HA 0.690 5.029 4.340 -0.000 0.000 0.260 1163 Q C -0.044 176.065 176.000 0.181 0.000 0.964 1163 Q CA -0.704 55.155 55.803 0.093 0.000 0.880 1163 Q CB 1.569 30.323 28.738 0.027 0.000 1.286 1163 Q HN 0.423 nan 8.270 nan 0.000 0.445 1164 L N 1.865 123.199 121.223 0.184 0.000 2.575 1164 L HA 0.445 4.785 4.340 -0.000 0.000 0.228 1164 L C 0.569 177.462 176.870 0.038 0.000 1.075 1164 L CA 0.237 55.142 54.840 0.107 0.000 0.867 1164 L CB 0.620 42.710 42.059 0.053 0.000 1.097 1164 L HN 0.720 nan 8.230 nan 0.000 0.485 1165 E N 0.000 120.218 120.200 0.030 0.000 2.725 1165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1165 E CA 0.000 56.404 56.400 0.006 0.000 0.976 1165 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440